{1-[(5-methylthiophen-2-yl)sulfonyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 453440
• 分子式: C19H22F3NO3S2
• 平均质量: 433.5080896
• 单一同位素质量: 433.09932023
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)c1ccc(s1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3NO3S2/c1-14-5-6-17(27-14)28(25,26)23-9-7-18(13-24,8-10-23)12-15-3-2-4-16(11-15)19(20,21)22/h2-6,11,24H,7-10,12-13H2,1H3
• InChIKey: JDSHDIKNERVBRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(5-methylthiophen-2-yl)sulfonyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: [1-(5-methylthiophen-2-ylsulfonyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
• 别名: {1-[(5-methyl-2-thienyl)sulfonyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2318096
• LogD (pH = 7.4): 4.2318096
• Log P: 4.2318096
• 摩尔折射率: 102.9414 cm^3
• 极化性: 39.520626 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.41
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4